3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide

C11H22F3N3O2S — CID 83059439

IUPAC3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H22F3N3O2S/c1-9(2)8-17(6-4-10(15)16)20(18,19)7-3-5-11(12,13)14/h9H,3-8H2,1-2H3,(H3,15,16)
InChIKeySUILAGNRAJCLTM-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.94
Rot. Bonds9

About 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide

3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide (PubChem CID 83059439) has the molecular formula C11H22F3N3O2S and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
PubChem CID83059439
Molecular FormulaC11H22F3N3O2S
Molecular Weight317.38 g/mol
Exact Mass317.14
IUPAC Name3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CC(C)C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H22F3N3O2S/c1-9(2)8-17(6-4-10(15)16)20(18,19)7-3-5-11(12,13)14/h9H,3-8H2,1-2H3,(H3,15,16)
InChIKeySUILAGNRAJCLTM-UHFFFAOYSA-N
XLogP1.94
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The IUPAC name of 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide (CID 83059439) is 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide.
What is the SMILES notation for 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The canonical SMILES for 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide is [H]/N=C(\N)CCN(CC(C)C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
The InChIKey is SUILAGNRAJCLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O2S/c1-9(2)8-17(6-4-10(15)16)20(18,19)7-3-5-11(12,13)14/h9H,3-8H2,1-2H3,(H3,15,16).
What are the key properties of 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide?
3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide has a molecular weight of 317.38 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide is sourced from PubChem (CID 83059439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).